Gaussian 09 GINC-KIMIK2023 CBGUSER 000232978 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.19949999999994 0 1 AuxInfo=1/0/N:14,6,7,8,13,10,15,11,12,5,9,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,13.1/rA:30SON1CC3CCCC3C3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s5;s9;s1s10;s11s12;s11;s1s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2032.inp" -scrdir="/scratch/" chk=000232978.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 14 14 14 12 15 9 30 15 5 6 7 8 9 10 16 17 18 19 20 21 22 23 24 11 12 25 13 14 13 26 27 28 29 1.7554 1.6976 1.3747 1.0028 1.1544 1.5325 1.5412 1.5404 1.5406 1.4175 1.397 1.0947 1.0963 1.0951 1.0944 1.094 1.0984 1.0941 1.094 1.0985 1.4147 1.3996 1.0939 1.3983 1.4932 1.3941 1.0919 1.1007 1.1011 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 12 9 5 5 5 6 6 7 4 4 9 4 4 4 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 2 2 5 5 5 12 9 9 13 1 1 10 11 11 12 11 11 11 27 27 28 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 30 6 7 8 7 8 8 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 5 11 11 12 25 25 13 14 14 10 13 13 12 26 26 27 28 29 28 29 29 102.395 111.2295 112.0901 108.6275 108.6577 108.4879 108.4799 110.5036 120.9507 122.3274 116.7216 112.0037 110.6336 111.9524 106.8214 108.3956 106.7611 111.4993 111.3652 111.3097 107.7575 107.4932 107.202 111.3239 111.5222 111.283 107.7882 107.1702 107.5419 116.5937 120.4386 122.9677 120.7808 120.1666 119.0525 118.4249 121.1945 120.3804 118.9331 119.0516 121.9287 119.1743 119.8948 120.9309 111.2897 111.207 112.778 107.2232 107.0412 107.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 1 1 15 15 3 3 7 7 -1 -2 182.819 estimate D2E/DX2|estimate D2E/DX2 181.3593 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 15 15 30 30 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 2 2 5 5 5 5 25 25 9 9 14 14 9 9 9 13 13 13 1 1 10 10 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 10 13 5 11 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 11 2 11 12 25 12 25 13 14 13 14 1 13 1 13 12 26 12 26 27 28 29 27 28 29 11 26 11 26 93.0939 -90.2226 -179.5333 0.4585 179.9718 0.174 60.1075 -119.6902 -60.1539 120.0483 60.9665 -179.9764 -61.029 -179.0877 -60.0306 58.9168 -59.0115 60.0455 178.993 58.2999 178.7027 -61.7286 -63.7834 56.6193 176.188 177.4095 -62.1877 57.381 -178.8228 -58.3936 61.6942 -56.726 63.7032 -176.209 62.0859 -177.4849 -57.3971 0.2042 -179.7873 -179.9871 0.0213 -179.9201 0.1031 0.2741 -179.7027 179.9358 -0.2324 -0.0729 179.7589 176.0506 -0.5333 -3.9724 179.4437 -0.1691 179.8017 179.9976 -0.0315 120.5027 -120.0209 0.1876 -59.6688 59.8076 -179.9839 -176.1075 3.9219 0.4724 -179.4981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 159 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 7134 LenP2D= 23597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.61D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00197 0.00230 0.00287 0.00460 0.01101 0.01467 0.01565 0.01762 0.01934 0.02005 0.02082 0.02122 0.02162 0.02210 0.03449 0.05036 0.05046 0.05199 0.05246 0.05411 0.05417 0.05587 0.05652 0.05692 0.05930 0.06465 0.06844 0.07227 0.13445 0.14782 0.15352 0.15646 0.15898 0.15921 0.15980 0.16000 0.16003 0.16011 0.16045 0.16090 0.16133 0.16173 0.16243 0.16543 0.16920 0.17700 0.18495 0.23629 0.23798 0.24223 0.24778 0.25424 0.27240 0.27456 0.28476 0.28559 0.29851 0.32572 0.33134 0.33521 0.33721 0.33881 0.34078 0.34101 0.34152 0.34276 0.34297 0.34322 0.34356 0.34365 0.34612 0.34959 0.36818 0.39708 0.43136 0.43868 0.45654 0.46277 0.47358 0.49712 0.49931 0.53942 1.19849 RFO step: Lambda=-3.63855922D-07. 1 2 3 0.00190953 0.00000263 0.00000000 0.00000234 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.52790 3.31488 2.66267 1.87020 2.26660 2.92602 2.93269 2.94744 2.94743 2.70032 2.67770 2.09017 2.08799 2.08981 2.08954 2.09048 2.08087 2.09036 2.08987 2.08114 2.69349 2.66224 2.06305 2.66824 2.87090 2.65733 2.06811 2.08198 2.09621 2.09642 1.75438 1.93302 1.95209 1.91359 1.91595 1.88046 1.88135 1.91986 2.13597 2.11840 2.02880 1.95723 1.89990 1.95652 1.87479 1.89721 1.87464 1.93279 1.91229 1.94330 1.88599 1.89598 1.89212 1.91208 1.93308 1.94349 1.88582 1.89249 1.89550 2.05538 2.08129 2.14652 2.11795 2.08958 2.07565 2.07111 2.10081 2.11126 2.08128 2.08012 2.12070 2.08126 2.09603 2.10588 1.93076 1.95854 1.96020 1.86125 1.86176 1.88596 3.18731 3.16330 1.58819 -1.60287 -3.14015 0.00065 3.14017 0.00321 1.05536 -2.08160 -1.05553 2.09070 1.07221 -3.13901 -1.06766 -3.10676 -1.03479 1.03656 -1.03551 1.03646 3.10781 1.06247 3.14121 -1.04904 -1.06578 1.01296 3.10589 -3.11219 -1.03345 1.05948 -3.13451 -1.05592 1.05530 -1.00429 1.07430 -3.09767 1.04157 3.12016 -1.05181 0.00363 -3.13714 3.14081 0.00004 3.13305 -0.00454 -0.00418 3.14142 -3.14008 -0.00183 0.00067 3.13893 3.09870 0.00777 -0.04686 -3.13779 0.00268 3.13842 -3.13556 0.00019 -3.13982 -1.06352 1.06532 -0.00164 2.07466 -2.07969 -3.09784 0.04964 -0.00687 3.14060 -0.00003 -0.00003 0.00004 0.00001 -0.00015 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00006 -0.00001 0.00000 -0.00003 0.00010 -0.00004 0.00002 0.00005 -0.00005 -0.00006 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00007 0.00012 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00015 -0.00015 -0.00007 0.00007 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00006 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00009 -0.00048 0.00001 -0.00006 -0.00010 0.00010 0.00002 0.00002 0.00002 0.00013 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00012 -0.00007 0.00000 0.00001 0.00008 -0.00009 0.00003 0.00010 -0.00008 -0.00009 -0.00006 0.00002 0.00003 0.00007 -0.00013 -0.00008 0.00005 0.00006 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00012 0.00003 -0.00002 -0.00013 0.00003 0.00000 0.00006 -0.00003 -0.00003 -0.00004 0.00005 0.00005 0.00010 -0.00006 -0.00011 -0.00004 -0.00026 0.00030 -0.00004 -0.00004 0.00008 -0.00004 -0.00007 0.00050 -0.00043 -0.00013 0.00006 0.00007 0.00005 -0.00009 0.00004 -0.00006 0.00011 0.00019 -0.00007 -0.00029 0.00010 0.00027 -0.00035 0.00031 0.00025 0.00114 0.00167 -0.00013 -0.00018 -0.00009 -0.00015 -0.00012 -0.00018 0.00049 0.00053 0.00044 0.00055 0.00058 0.00050 0.00060 0.00063 0.00055 0.00140 0.00138 0.00137 0.00137 0.00135 0.00134 0.00132 0.00130 0.00129 -0.00225 -0.00226 -0.00221 -0.00226 -0.00227 -0.00222 -0.00229 -0.00230 -0.00226 0.00003 -0.00052 0.00009 -0.00046 0.00031 0.00032 0.00025 0.00026 -0.00023 -0.00024 0.00033 0.00032 0.00001 0.00008 0.00000 0.00007 0.00002 0.00011 0.00003 0.00012 -0.00180 -0.00186 -0.00151 -0.00181 -0.00187 -0.00152 -0.00015 -0.00024 -0.00022 -0.00031 -0.00021 0.00041 0.00004 0.00012 0.00000 -0.00009 0.00003 0.00001 -0.00005 -0.00008 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00001 -0.00003 -0.00011 0.00007 0.00001 -0.00002 0.00019 0.00000 0.00002 0.00004 -0.00008 -0.00008 0.00000 -0.00012 0.00013 0.00022 -0.00008 -0.00009 -0.00022 0.00003 -0.00011 0.00003 0.00008 0.00000 -0.00002 -0.00008 0.00005 0.00001 0.00004 -0.00019 -0.00014 0.00009 0.00005 0.00017 0.00003 -0.00001 -0.00025 0.00004 0.00003 -0.00009 0.00028 0.00014 -0.00004 -0.00010 0.00001 -0.00003 0.00002 0.00009 0.00000 -0.00009 -0.00026 0.00038 -0.00012 0.00003 -0.00011 0.00007 0.00000 -0.00008 -0.00022 -0.00015 0.00056 -0.00009 -0.00080 0.00057 0.00208 0.00221 0.00284 0.00312 -0.00065 -0.00092 -0.00077 -0.00104 -0.00090 -0.00116 0.00182 0.00186 0.00186 0.00211 0.00216 0.00215 0.00198 0.00203 0.00202 -0.00006 -0.00021 -0.00021 -0.00030 -0.00045 -0.00045 0.00000 -0.00015 -0.00015 -0.00079 -0.00092 -0.00070 -0.00082 -0.00094 -0.00073 -0.00103 -0.00116 -0.00094 0.00064 0.00035 0.00089 0.00060 0.00015 0.00076 -0.00010 0.00051 -0.00087 -0.00017 -0.00057 0.00012 -0.00028 -0.00043 -0.00089 -0.00104 0.00003 0.00022 -0.00067 -0.00048 0.00032 0.00008 -0.00025 0.00103 0.00080 0.00046 0.00033 0.00014 0.00046 0.00027 -0.00012 -0.00007 0.00006 0.00006 -0.00010 0.00001 0.00005 0.00003 -0.00004 0.00005 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00027 -0.00009 0.00005 0.00014 -0.00017 -0.00017 -0.00005 -0.00010 0.00016 0.00029 -0.00020 -0.00017 -0.00016 0.00008 -0.00013 0.00002 0.00011 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2.67768 2.09015 2.08802 2.08980 2.08953 2.09049 2.08083 2.09041 2.08986 2.08111 2.69350 2.66224 2.06306 2.66823 2.87117 2.65725 2.06815 2.08212 2.09604 2.09625 1.75432 1.93292 1.95225 1.91388 1.91574 1.88029 1.88118 1.91994 2.13584 2.11842 2.02891 1.95722 1.89989 1.95656 1.87486 1.89720 1.87455 1.93264 1.91215 1.94345 1.88600 1.89613 1.89211 1.91212 1.93287 1.94363 1.88580 1.89229 1.89574 2.05526 2.08154 2.14638 2.11792 2.08963 2.07563 2.07113 2.10131 2.11074 2.08089 2.08055 2.12066 2.08135 2.09583 2.10600 1.93071 1.95857 1.96018 1.86103 1.86203 1.88597 3.18678 3.16352 1.59058 -1.60041 -3.13617 0.00544 3.13939 0.00211 1.05449 -2.08279 -1.05655 2.08935 1.07452 -3.13662 -1.06536 -3.10410 -1.03205 1.03921 -1.03293 1.03911 3.11037 1.06380 -3.14081 -1.04788 -1.06471 1.01387 3.10679 -3.11087 -1.03230 1.06063 -3.13756 -1.05910 1.05238 -1.00737 1.07109 -3.10062 1.03824 3.11670 -1.05501 0.00431 -3.13731 -3.14139 0.00018 3.13351 -0.00346 -0.00402 -3.14099 -3.14118 -0.00225 0.00043 3.13937 3.09843 0.00742 -0.04775 -3.13877 0.00272 3.13875 -3.13620 -0.00017 -3.14130 -1.06529 1.06356 -0.00242 2.07358 -2.08075 -3.09766 0.04954 -0.00663 3.14056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000033 0.008162 0.001910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.908713e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 14 14 14 12 15 9 30 15 5 6 7 8 9 10 16 17 18 19 20 21 22 23 24 11 12 25 13 14 13 26 27 28 29 1.8669 1.7542 1.409 0.9897 1.1994 1.5484 1.5519 1.5597 1.5597 1.429 1.417 1.1061 1.1049 1.1059 1.1057 1.1062 1.1011 1.1062 1.1059 1.1013 1.4253 1.4088 1.0917 1.412 1.5192 1.4062 1.0944 1.1017 1.1093 1.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 12 9 5 5 5 6 6 7 4 4 9 4 4 4 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 2 2 5 5 5 12 9 9 13 1 1 10 11 11 12 11 11 11 27 27 28 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 30 6 7 8 7 8 8 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 5 11 11 12 25 25 13 14 14 10 13 13 12 26 26 27 28 29 28 29 29 100.5185 110.754 111.8466 109.6404 109.7758 107.7423 107.7932 109.9998 122.382 121.3756 116.2419 112.1407 108.8562 112.1004 107.4177 108.7022 107.409 110.7408 109.566 111.343 108.0591 108.6318 108.4103 109.5543 110.7572 111.3537 108.0497 108.4316 108.6042 117.7645 119.2491 122.9864 121.3496 119.7238 118.9261 118.6658 120.3677 120.9662 119.2483 119.1818 121.5073 119.2476 120.0936 120.658 110.6246 112.2162 112.3112 106.6417 106.6712 108.0577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 1 15 3 7 -1 182.6191 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 15 15 30 30 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 2 2 5 5 5 5 25 25 9 9 14 14 9 9 9 13 13 13 1 1 10 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 10 13 5 11 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 11 2 11 12 25 12 25 13 14 13 14 1 13 1 13 12 26 12 26 27 28 29 27 28 29 11 26 11 90.9968 -91.8374 -179.9173 0.0375 179.9182 0.1838 60.4676 -119.2668 -60.4776 119.788 61.4332 -179.8518 -61.1722 -178.0042 -59.2891 59.3904 -59.3304 59.3846 178.0642 60.875 -180.0219 -60.1058 -61.0647 58.0385 177.9546 -178.3154 -59.2122 60.7038 -179.5943 -60.5 60.464 -57.5415 61.5527 -177.4832 59.6775 178.7718 -60.2642 0.2082 -179.7447 -180.0447 0.0024 179.5106 -0.2601 -0.2394 -180.0101 -179.9136 -0.105 0.0386 179.8472 177.5427 0.4452 -2.6848 -179.7824 0.1533 179.8181 -179.6541 0.0107 -179.8984 -60.9349 61.0385 -0.0942 118.8692 -119.1573 -177.4932 2.8439 -0.3938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.19949999999994 AuxInfo=1/0/N:14,6,7,8,13,10,15,11,12,5,9,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,13.1/rA:30SON1CC3CCCC3C3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s5;s9;s1s10;s11s12;s11;s1s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.878958 0.000000 2.851053 7.207464 0.000000 5.283867 2.822402 6.595904 0.000000 4.032847 2.375709 5.511918 1.532546 0.000000 5.292971 4.346641 6.496844 1.541242 2.549641 0.000000 6.236642 2.897059 7.003104 1.540446 2.495961 2.500828 0.000000 6.196923 2.894643 7.896517 1.540649 2.496598 2.500867 2.531627 0.000000 4.504967 1.374749 5.947179 2.567596 1.417508 3.880957 3.069576 3.070710 0.000000 2.723559 3.635572 4.380457 2.567103 1.396982 2.869904 3.593509 3.596711 2.396191 0.000000 4.019701 2.421093 5.469970 3.887097 2.488569 5.035859 4.387132 4.390747 1.414651 2.816134 0.000000 1.755428 4.125836 3.684030 3.852095 2.431409 4.267871 4.742194 4.743909 2.751384 1.399630 2.408150 0.000000 2.720611 3.679991 4.338985 4.384219 2.851897 5.181673 5.079611 5.084088 2.416536 2.442597 1.398296 1.394085 0.000000 5.225246 2.885980 6.489622 5.098005 3.852519 6.388078 5.378970 5.384734 2.533576 4.309276 1.493190 3.781935 2.509329 0.000000 1.697624 6.521860 1.154434 5.908401 4.736625 5.851629 6.523657 7.094885 5.195097 3.505960 4.703241 2.691243 3.474485 5.817030 0.000000 4.953982 4.807835 6.520212 2.199581 2.834988 1.094727 3.476043 2.755078 4.187266 2.827207 5.200091 4.143114 5.171453 6.597955 5.751662 0.000000 6.369558 4.949136 7.473366 2.183643 3.500408 1.096346 2.743516 2.743607 4.726972 3.961292 5.978168 5.360499 6.232856 7.260104 6.884909 1.759276 0.000000 4.990087 4.808483 5.761032 2.199227 2.834870 1.095099 2.753737 3.476086 4.186706 2.825306 5.198197 4.142674 5.168985 6.594733 5.257183 1.776038 1.758886 0.000000 5.959642 3.455944 6.300252 2.192358 2.738948 2.786505 1.094412 3.494466 3.361597 3.533643 4.482520 4.587013 4.995727 5.519118 5.970587 3.799850 3.145435 2.590473 0.000000 7.165697 3.757523 7.889270 2.190385 3.464582 2.725763 1.094021 2.809298 4.095602 4.509216 5.448545 5.741517 6.148538 6.398996 7.443896 3.745212 2.511442 3.053545 1.767753 0.000000 6.622440 2.200773 7.418998 2.193007 2.765707 3.473550 1.098409 2.772045 2.795028 4.038401 4.073605 4.987614 5.020356 4.802855 6.934316 4.347584 3.742622 3.788386 1.768314 1.764698 0.000000 7.130017 3.754645 8.726143 2.190098 3.464846 2.726030 2.807942 1.094088 4.095988 4.512044 5.451232 5.743150 6.152332 6.403535 7.971196 3.055978 2.511722 3.745008 3.823744 2.643120 3.141829 0.000000 5.888878 3.453300 7.910646 2.192534 2.740659 2.786022 3.494277 1.094031 3.364400 3.539948 4.489802 4.591031 5.004727 5.530022 7.001877 2.591630 3.144615 3.800105 4.350290 3.824380 3.776081 1.767845 0.000000 6.584182 2.197062 8.275713 2.192889 2.765807 3.473454 2.771839 1.098459 2.795727 4.040831 4.076986 4.988760 5.024392 4.808861 7.479306 3.789479 3.742719 4.347232 3.775752 3.143405 2.558475 1.764431 1.768598 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4.076401 6.495581 5.167557 5.171964 2.659711 4.838307 2.172297 4.580123 3.441123 1.102210 6.735469 6.804755 7.249611 6.802256 5.438673 6.101073 4.412585 6.104244 5.447030 4.417333 5.918289 3.795238 1.771303 1.771177 0.000000 6.330761 1.002840 7.612610 3.823720 3.237075 5.342710 3.799524 3.803332 1.973337 4.367203 2.471057 4.599439 3.859216 2.366786 6.950833 5.773736 5.949948 5.771605 4.276978 4.631336 2.966553 4.633657 4.283730 2.971044 5.345506 4.579197 3.108648 3.103660 1.626220 0.000000 0.7526269 0.3645511 0.2819648 -9.94324 -9.93331 -9.92397 -9.92381 -9.92332 -9.92060 -9.91815 -9.88105 -9.87198 -9.87127 -7.73544 -5.75923 -5.75240 -5.74377 -1.00025 -0.85396 -0.81731 -0.77092 -0.75640 -0.71127 -0.67436 -0.65491 -0.61874 -0.61452 -0.57406 -0.57028 -0.51649 -0.50722 -0.46963 -0.45912 -0.41562 -0.41308 -0.40659 -0.39770 -0.39218 -0.38464 -0.37949 -0.37318 -0.36002 -0.34212 -0.33709 -0.33524 -0.33257 -0.33199 -0.31914 -0.30676 -0.30114 -0.29456 -0.29064 -0.28365 -0.27357 -0.23599 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36.9739 33.7173 -30.0446 11.1396 -8.0452 -8.1013 -3802.2150 -1489.0250 -492.8012 96.1301 157.0221 -39.3617 6.3327 -24.6820 12.6647 -803.0414 -740.5214 -351.2378 -53.9817 10.6187 10.9739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.19949999999994 AuxInfo=1/0/N:14,6,7,8,13,10,15,11,12,5,9,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,13.1/rA:30SON1CC3CCCC3C3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s5;s9;s1s10;s11s12;s11;s1s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.057753 0.000000 2.952695 7.320611 0.000000 5.411262 2.915220 6.645332 0.000000 4.172343 2.429630 5.595327 1.548385 0.000000 5.370523 4.445929 6.503033 1.551912 2.567940 0.000000 6.385407 3.019274 7.038881 1.559718 2.540411 2.513247 0.000000 6.368710 3.017962 7.999944 1.559713 2.542520 2.514057 2.555287 0.000000 4.648840 1.409022 6.043381 2.609468 1.428950 3.920023 3.149660 3.152524 0.000000 2.835496 3.700429 4.465543 2.586491 1.416975 2.872909 3.641049 3.646877 2.416668 0.000000 4.150259 2.445299 5.587658 3.933487 2.508234 5.071396 4.476864 4.483023 1.425335 2.832495 0.000000 1.866885 4.191874 3.799609 3.887720 2.463664 4.278671 4.809524 4.820401 2.782856 1.408797 2.431306 0.000000 2.832433 3.725958 4.474391 4.429290 2.880918 5.207137 5.165250 5.174000 2.440506 2.456161 1.411971 1.406201 0.000000 5.378178 2.882978 6.637864 5.161629 3.889202 6.446671 5.484992 5.492179 2.555193 4.351528 1.519216 3.833714 2.551297 0.000000 1.754161 6.648897 1.199433 5.973684 4.825367 5.870391 6.592892 7.211619 5.295524 3.581534 4.812688 2.785319 3.587524 5.957004 0.000000 5.027724 4.907199 6.556497 2.219388 2.860731 1.106071 3.503137 2.771805 4.227813 2.833857 5.234465 4.154427 5.194927 6.655731 5.786954 0.000000 6.455121 5.037217 7.474615 2.176615 3.512911 1.104916 2.720025 2.721848 4.760519 3.970811 6.013194 5.378615 6.262519 7.315137 6.906041 1.782099 0.000000 5.041409 4.906332 5.727942 2.218738 2.857981 1.105881 2.770597 3.503296 4.224700 2.827188 5.228985 4.144019 5.187064 6.649743 5.241085 1.797440 1.781847 0.000000 6.098662 3.604739 6.313657 2.208373 2.799560 2.766219 1.105739 3.524394 3.469445 3.586860 4.603143 4.664444 5.104815 5.664197 6.024031 3.801351 3.089492 2.563231 0.000000 7.303590 3.881711 7.925866 2.193657 3.501264 2.723065 1.106234 2.782118 4.173876 4.548856 5.540447 5.803725 6.233684 6.512349 7.510988 3.745716 2.460910 3.073695 1.790195 0.000000 6.779971 2.321170 7.455744 2.212555 2.800467 3.491156 1.101147 2.819330 2.873671 4.081793 4.166503 5.055313 5.107907 4.911685 7.008070 4.381650 3.730262 3.801860 1.792535 1.790446 0.000000 7.285975 3.885212 8.787080 2.193453 3.502626 2.719717 2.785749 1.106170 4.178037 4.551390 5.546924 5.811048 6.240783 6.521179 8.056251 3.067976 2.458612 3.743206 3.794829 2.554169 3.156643 0.000000 6.065964 3.596817 8.038835 2.208707 2.799427 2.771657 3.524769 1.105912 3.467997 3.594601 4.606890 4.679815 5.114379 5.668819 7.134985 2.569713 3.098267 3.805210 4.383009 3.794533 3.841118 1.790175 0.000000 6.769288 2.321617 8.399954 2.212795 2.806215 3.491839 2.815989 1.101293 2.881292 4.091626 4.178549 5.071390 5.122745 4.924735 7.615148 3.805068 3.729751 4.381436 3.840248 3.145657 2.632403 1.790750 1.792483 0.000000 2.928068 4.596647 4.429796 2.789608 2.175703 2.445960 3.896126 3.900981 3.417663 1.091721 3.923756 2.159717 3.432146 5.442919 3.590831 2.232864 3.527364 2.226030 3.762140 4.630909 4.576660 4.631369 3.770630 4.584672 0.000000 2.956452 4.617610 4.470487 5.523614 3.975264 6.262951 6.222800 6.233615 3.438339 3.447187 2.177381 2.178199 1.094396 2.765387 3.630470 6.199746 7.331168 6.190346 6.109315 7.302276 6.116172 7.311332 6.122331 6.133452 4.330663 0.000000 5.292168 3.969064 6.496541 6.061502 4.675127 7.239557 6.446974 6.455964 3.466608 4.861930 2.168178 4.041697 2.639918 1.101737 5.836037 7.369495 8.172113 7.362091 6.528680 7.503017 5.934115 7.512963 6.536580 5.949392 5.928006 2.391924 0.000000 6.073134 2.896081 6.911880 5.380005 4.258482 6.734685 5.382342 5.799287 2.900220 4.873476 2.193824 4.487326 3.289978 1.109267 6.392389 7.109308 7.531853 6.872991 5.488388 6.386973 4.671088 6.745287 6.167122 5.163624 5.947114 3.531006 1.773215 0.000000 6.057495 2.897259 7.608202 5.385396 4.261939 6.740559 5.798762 5.395510 2.902418 4.877430 2.195086 4.492833 3.292759 1.109378 6.842622 6.883952 7.539073 7.109095 6.168723 6.742855 5.158365 6.403077 5.497660 4.690383 5.951383 3.534392 1.773644 1.795578 0.000000 6.478121 0.989666 7.707235 3.901078 3.267725 5.423561 3.922027 3.922893 1.988228 4.403625 2.476666 4.636799 3.879953 2.345481 7.055109 5.850545 6.026618 5.848597 4.429867 4.767091 3.101754 4.772668 4.424492 3.105246 5.380766 4.598160 3.441582 2.219261 2.219255 0.000000 0.7174402 0.3521327 0.2725777 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 7109 LenP2D= 23411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.14D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -993.008872404110 -992.992926376987 0.015946027122 -993.219972105420 -0.227045728433 -992.678302192928 0.541669912493 -993.337081194452 -0.658779001524 -993.383229664436 -0.046148469984 -993.384344084279 -0.001114419843 -993.384450758013 -0.000106673734 -993.384475001089 -0.000024243076 -993.384477073619 -0.000002072530 -993.384395243620 0.000081829999 -993.384395299580 -0.000000055960 -993.384395326189 -0.000000026609 -993.384395514643 -0.000000188453 -993.384395551660 -0.000000037017 -993.384395552958 -0.000000001299 -993.384395553024 -0.000000000066 -993.384395553052 -0.000000000028 -993.384395553047 0.000000000005 -993.384395553 19 9.902089493022e+02 -4.487106863981e+03 1.425380341687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65469630e+00 1.47718405e+00 5.65489142e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029394257 -0.010683353 0.039102130 -0.020940666 0.021600743 -0.007487092 0.049488630 -0.022213232 -0.083874544 0.000525810 -0.002719227 0.000460619 -0.004390125 -0.003522130 -0.000759171 0.000442286 -0.000008424 -0.000250572 -0.004600050 0.005073526 -0.006274749 -0.006585559 0.006209990 0.001797597 0.010596879 -0.002030937 0.002594918 0.000325265 -0.007731176 0.001784964 -0.002593901 -0.004093297 -0.000533509 -0.019557089 0.008442601 -0.008519469 0.001326335 0.003960669 0.000438941 0.001948181 0.010531335 -0.001424133 -0.035934625 0.015962658 0.058468598 0.002895518 -0.000563666 0.007035556 -0.005993721 -0.001011852 -0.001136440 0.005300696 -0.002149069 -0.004631500 0.005886016 -0.003154328 -0.004101808 -0.005546190 -0.006358295 0.001040401 -0.000426538 0.001289003 -0.000030946 -0.005007163 -0.006692593 -0.001371369 0.003629699 -0.001569547 0.007083848 -0.000311832 0.001205469 -0.000403772 -0.000040201 0.001361758 0.000145556 0.002098891 0.000665990 0.000696130 -0.000648305 0.002212681 0.002105336 0.000240939 0.001427286 -0.002522386 -0.000331065 0.006401370 -0.000951642 -0.001192374 -0.011843954 0.001518507 0.083874544 0.014955425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -993.400456921138 -993.402738095874 -0.002281174736 -993.402735973354 0.000002122520 -993.402765242659 -0.000029269304 -993.402786800316 -0.000021557657 -993.402755308718 0.000031491598 -993.402754633840 0.000000674878 -993.402755533098 -0.000000899258 -993.402755592608 -0.000000059511 -993.402755618796 -0.000000026187 -993.402755619719 -0.000000000923 -993.402755619791 -0.000000000073 -993.402755619791 0.000000000000 -993.402755620 13 9.892442554221e+02 -4.447088037625e+03 1.405960222801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.139411 -18.810383 -14.018179 -9.984325 -9.958338 -9.954196 -9.939134 -9.930776 -9.929165 -9.926802 -9.924427 -9.923558 -9.886377 -9.878807 -9.877910 -7.739764 -5.763794 -5.757692 -5.748279 -0.989487 -0.836156 -0.807463 -0.756456 -0.747703 -0.706328 -0.673630 -0.650663 -0.615919 -0.612420 -0.571664 -0.563019 -0.509115 -0.501244 -0.465294 -0.452897 -0.414990 -0.410488 -0.405115 -0.394946 -0.390257 -0.381721 -0.371601 -0.366720 -0.358258 -0.339005 -0.335159 -0.331996 -0.331285 -0.327149 -0.319903 -0.311011 -0.300589 -0.295966 -0.290876 -0.283273 -0.277878 -0.236954 -0.232877 -0.214605 -0.059710 -0.053434 -0.050668 -0.007754 0.001093 0.013142 0.034310 0.080274 0.084068 0.088026 0.092819 0.111111 0.118965 0.124526 0.129440 0.130143 0.145625 0.154347 0.156209 0.159566 0.162730 0.164218 0.174443 0.177345 0.198652 0.209018 0.211970 0.220443 0.227861 0.230111 0.233433 0.243327 0.254948 0.258405 0.273430 0.278128 0.291396 0.292915 0.298029 0.301436 0.308191 0.324467 0.343157 0.346796 0.352919 0.369568 0.376442 0.380708 0.388727 0.392339 0.401582 0.403902 0.409219 0.414878 0.440505 0.441720 0.451935 0.462444 0.477972 0.487667 0.497839 0.499454 0.519624 0.526582 0.539068 0.552683 0.576402 0.581805 0.610942 0.616657 0.618887 0.636764 0.663030 0.677016 0.704219 0.719328 0.750445 0.779340 0.785670 0.811956 0.822856 0.847887 0.887498 0.895894 0.947220 0.964978 0.967385 0.986000 1.005181 1.037961 1.051426 1.068369 1.080985 1.092402 1.093115 1.132904 1.139336 1.153464 1.169681 1.175005 1.194372 1.242543 1.260795 1.264517 1.296336 1.298285 1.335354 1.387657 1.485260 1.726935 5.106260 5.134920 5.166220 7.424823 22.296513 22.436182 22.522963 22.570246 22.602563 22.613379 22.639062 22.646101 22.681245 22.693562 22.709836 22.792847 31.473214 41.514878 191.677362 121.096177 29.116448 22.048093 15.955176 15.950897 15.955033 15.954642 15.954729 15.953953 15.960667 15.955881 15.953315 15.956026 15.956372 15.956361 18.393690 17.452875 17.462258 17.474754 2.563531 2.208370 1.600824 1.687650 1.727676 1.592170 1.867606 1.512405 1.368290 1.333157 1.492368 1.737594 1.511744 1.464544 1.685738 1.425814 1.119152 1.038646 1.521388 1.364160 0.971164 1.141063 1.290070 1.249415 1.430008 1.425534 1.801094 1.153341 1.154744 1.445501 1.292065 1.537904 1.700385 1.555562 1.236619 1.635769 1.441439 1.263374 1.883216 1.683683 1.758987 1.461116 1.916179 2.413749 1.911709 1.503137 2.122707 1.716717 1.105926 1.276804 1.479599 1.133959 1.215195 1.145038 1.294818 1.324724 1.204563 1.179170 1.085028 1.266111 1.135136 1.278737 0.895568 1.225254 1.210979 1.247829 1.604451 1.467788 1.289724 1.392516 1.242782 1.502536 1.619219 1.228631 1.460043 1.299888 1.521391 1.159362 1.194265 1.560359 1.424290 1.548542 1.716758 2.265916 1.729545 1.597859 2.040607 1.582851 1.847108 0.993525 2.472440 2.072547 2.700164 2.192640 2.079447 1.869962 2.517680 1.817073 2.093151 1.768302 1.651822 2.108613 2.047497 1.971561 2.050218 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2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74108 1.22728 0.97863 1.00658 1.10069 0.83301 1.79354 1.80879 1.79183 0.21116 0.20874 0.21202 0.64357 0.83918 0.61436 0.39729 0.81264 0.47330 1.13229 0.85944 0.94581 0.90512 1.11242 1.06140 1.28430 0.36108 0.26356 0.51079 1.16050 0.82957 0.96213 0.73940 0.84939 0.86260 0.97856 0.20202 0.23403 0.17139 1.17440 0.81396 0.72513 0.52016 0.84566 0.84941 0.86353 0.03307 0.00387 0.00558 1.17441 0.81385 0.75375 0.42494 0.90834 0.88789 0.78113 -0.13140 -0.18349 0.20389 1.17426 0.81422 0.72376 0.71967 0.91993 0.86725 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.306303 -0.436212 0.010411 0.165249 0.366710 -0.749535 -0.722861 -0.723743 -0.009403 -0.320640 0.344397 -0.293027 -0.395413 -0.874232 -0.346006 0.216344 0.223778 0.220810 0.215547 0.206223 0.260544 0.206792 0.211806 0.260957 0.282165 0.264225 0.258425 0.239429 0.236894 0.374065 0.00000 -1.66616254e+00 1.42052459e+00 6.13932259e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2350 3.6106 1.5605 5.7798 -115.5355 -83.0123 -103.1725 4.9262 9.5668 -4.5169 -14.9621 17.5611 -2.5990 4.9262 9.5668 -4.5169 -128.2302 62.8348 -16.2907 -36.1562 36.8249 33.8289 -31.9548 10.5276 -9.8010 -8.6047 -3914.8190 -1551.1950 -522.5640 123.0809 130.6557 -28.4757 -3.2292 -50.5642 1.0406 -832.4340 -762.1503 -370.8742 -54.6574 4.8940 11.4700 0 -993.4027556 9.824E-9 4.246E-5 -11.1239582,13.0562668,-1.9323086,3.6625444,7.1127029,-3.3581731 C01 [X(C12H15N1O1S1)] -1.6661625 1.4205246 0.6139323 @ -0.000035349 -0.000042592 -0.000015845 -0.000104258 -0.000045399 0.000118088 -0.000073119 0.000027761 0.000132137 0.000036454 0.000035759 -0.000021063 0.000026164 -0.000000366 -0.000003461 -0.000004529 -0.000012949 0.000012893 -0.000020085 0.000013652 -0.000034584 0.000023280 0.000051706 0.000026383 0.000019061 0.000009473 -0.000067066 -0.000011728 -0.000008497 0.000053022 -0.000024171 -0.000123130 -0.000006958 0.000039035 0.000082508 0.000018432 -0.000042513 -0.000028138 -0.000001243 -0.000011796 0.000139409 0.000069475 0.000060395 -0.000021392 -0.000088953 -0.000021519 -0.000005299 -0.000008134 -0.000005117 -0.000005757 -0.000023036 0.000011750 0.000005343 0.000011305 0.000003914 -0.000011373 0.000012936 -0.000004035 -0.000001173 0.000006648 0.000005612 -0.000005012 -0.000000027 -0.000026105 0.000007078 -0.000013926 0.000002733 -0.000034434 -0.000013393 -0.000001909 -0.000016380 -0.000004850 0.000012530 -0.000011118 -0.000042876 0.000004945 0.000023008 -0.000008823 0.000052981 0.000018697 -0.000030865 0.000045952 0.000008086 0.000048693 0.000012747 -0.000049243 -0.000053997 0.000028681 -0.000000224 -0.000070912 206.19949999999994 AuxInfo=1/0/N:14,6,7,8,13,10,15,11,12,5,9,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,13.1/rA:30SON1CC3CCCC3C3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s5;s9;s1s10;s11s12;s11;s1s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000232978 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.19949999999994 0 1 AuxInfo=1/0/N:14,6,7,8,13,10,15,11,12,5,9,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,13.1/rA:30SON1CC3CCCC3C3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s5;s9;s1s10;s11s12;s11;s1s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3315.inp" -scrdir="/scratch/" chk=000232978-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000047 0.022464 0.004715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.047094e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1058.4808368348 188 432 188 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.19949999999994 AuxInfo=1/0/N:14,6,7,8,13,10,15,11,12,5,9,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,13.1/rA:30SON1CC3CCCC3C3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s5;s9;s1s10;s11s12;s11;s1s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.057753 0.000000 2.952694 7.320611 0.000000 5.411262 2.915220 6.645332 0.000000 4.172343 2.429630 5.595327 1.548385 0.000000 5.370523 4.445929 6.503033 1.551913 2.567941 0.000000 6.385408 3.019273 7.038881 1.559719 2.540411 2.513247 0.000000 6.368711 3.017962 7.999944 1.559713 2.542520 2.514057 2.555286 0.000000 4.648840 1.409022 6.043382 2.609469 1.428951 3.920024 3.149661 3.152524 0.000000 2.835496 3.700429 4.465543 2.586491 1.416975 2.872910 3.641050 3.646877 2.416668 0.000000 4.150259 2.445298 5.587658 3.933487 2.508234 5.071396 4.476864 4.483022 1.425334 2.832495 0.000000 1.866886 4.191873 3.799609 3.887719 2.463664 4.278671 4.809523 4.820401 2.782855 1.408797 2.431305 0.000000 2.832433 3.725958 4.474391 4.429289 2.880918 5.207137 5.165250 5.173999 2.440505 2.456161 1.411971 1.406200 0.000000 5.378178 2.882978 6.637863 5.161629 3.889202 6.446671 5.484991 5.492179 2.555192 4.351528 1.519216 3.833713 2.551297 0.000000 1.754161 6.648896 1.199433 5.973683 4.825366 5.870391 6.592891 7.211619 5.295524 3.581534 4.812687 2.785319 3.587524 5.957003 0.000000 5.027725 4.907199 6.556497 2.219388 2.860731 1.106071 3.503138 2.771805 4.227814 2.833856 5.234465 4.154428 5.194927 6.655732 5.786954 0.000000 6.455121 5.037217 7.474615 2.176615 3.512910 1.104915 2.720024 2.721848 4.760519 3.970810 6.013194 5.378614 6.262519 7.315136 6.906041 1.782099 0.000000 5.041409 4.906332 5.727942 2.218738 2.857981 1.105880 2.770598 3.503296 4.224701 2.827188 5.228985 4.144019 5.187064 6.649743 5.241085 1.797440 1.781846 0.000000 6.098662 3.604739 6.313658 2.208373 2.799560 2.766219 1.105739 3.524393 3.469445 3.586861 4.603143 4.664444 5.104815 5.664196 6.024031 3.801351 3.089492 2.563231 0.000000 7.303591 3.881711 7.925866 2.193657 3.501264 2.723065 1.106234 2.782118 4.173877 4.548856 5.540446 5.803725 6.233684 6.512349 7.510987 3.745717 2.460910 3.073695 1.790194 0.000000 6.779971 2.321170 7.455744 2.212555 2.800468 3.491157 1.101147 2.819330 2.873672 4.081793 4.166502 5.055313 5.107907 4.911685 7.008070 4.381651 3.730263 3.801861 1.792535 1.790446 0.000000 7.285976 3.885213 8.787080 2.193454 3.502627 2.719717 2.785749 1.106170 4.178038 4.551391 5.546924 5.811048 6.240783 6.521180 8.056251 3.067977 2.458613 3.743207 3.794829 2.554170 3.156644 0.000000 6.065965 3.596817 8.038835 2.208707 2.799427 2.771657 3.524769 1.105912 3.467998 3.594601 4.606890 4.679815 5.114379 5.668820 7.134985 2.569713 3.098266 3.805210 4.383009 3.794533 3.841118 1.790175 0.000000 6.769289 2.321618 8.399954 2.212795 2.806214 3.491839 2.815989 1.101292 2.881292 4.091626 4.178549 5.071389 5.122745 4.924735 7.615147 3.805069 3.729751 4.381436 3.840248 3.145657 2.632404 1.790750 1.792483 0.000000 2.928069 4.596646 4.429796 2.789608 2.175703 2.445960 3.896126 3.900981 3.417663 1.091721 3.923756 2.159718 3.432146 5.442919 3.590831 2.232864 3.527364 2.226030 3.762141 4.630909 4.576661 4.631370 3.770630 4.584672 0.000000 2.956452 4.617610 4.470487 5.523614 3.975265 6.262952 6.222800 6.233615 3.438339 3.447188 2.177381 2.178199 1.094396 2.765387 3.630470 6.199746 7.331168 6.190347 6.109315 7.302277 6.116173 7.311333 6.122332 6.133453 4.330664 0.000000 5.292168 3.969064 6.496540 6.061502 4.675127 7.239557 6.446974 6.455964 3.466607 4.861929 2.168178 4.041696 2.639918 1.101736 5.836037 7.369496 8.172112 7.362091 6.528679 7.503016 5.934114 7.512964 6.536580 5.949392 5.928006 2.391923 0.000000 6.073134 2.896080 6.911880 5.380005 4.258482 6.734685 5.382341 5.799286 2.900219 4.873476 2.193823 4.487325 3.289978 1.109267 6.392388 7.109308 7.531852 6.872991 5.488387 6.386972 4.671088 6.745287 6.167122 5.163624 5.947114 3.531005 1.773215 0.000000 6.057495 2.897259 7.608202 5.385396 4.261939 6.740559 5.798762 5.395510 2.902417 4.877430 2.195086 4.492832 3.292759 1.109378 6.842621 6.883952 7.539073 7.109096 6.168723 6.742855 5.158365 6.403078 5.497660 4.690383 5.951383 3.534391 1.773643 1.795577 0.000000 6.478121 0.989666 7.707235 3.901078 3.267725 5.423562 3.922027 3.922893 1.988228 4.403625 2.476666 4.636798 3.879953 2.345482 7.055108 5.850546 6.026618 5.848598 4.429866 4.767091 3.101754 4.772668 4.424492 3.105246 5.380766 4.598160 3.441582 2.219261 2.219255 0.000000 C12H15NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.19949999999994 AuxInfo=1/0/N:14,6,7,8,13,10,15,11,12,5,9,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,13.1/rA:30SON1CC3CCCC3C3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s5;s9;s1s10;s11s12;s11;s1s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7174402 0.3521327 0.2725777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 7109 LenP2D= 23411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.14D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -993.038718026108 -992.938887645162 0.099830380947 -993.196020940456 -0.257133295295 -992.722919023039 0.473101917417 -993.373370343018 -0.650451319979 -993.401722413509 -0.028352070491 -993.402634030387 -0.000911616879 -993.402736583393 -0.000102553005 -993.402756260305 -0.000019676912 -993.402758957821 -0.000002697516 -993.402738472104 0.000020485717 -993.402737942112 0.000000529993 -993.402738605055 -0.000000662943 -993.402738729783 -0.000000124728 -993.402738832378 -0.000000102595 -993.402738834086 -0.000000001708 -993.402738834121 -0.000000000035 -993.402738834126 -0.000000000005 -993.402738834129 -0.000000000003 -993.402738834 19 9.892443498264e+02 -4.447088268943e+03 1.405960343448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208692. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 3.26D+02 9.45D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.69D+02 5.31D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 1.07D+00 1.94D-01. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 6.50D-04 5.10D-03. 54 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 1.04D-07 3.38D-05. 8 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 1.08D-11 4.32D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 2.58D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.803 7.946 159.510 -5.134 -1.555 115.544 340.224 25.297 279.039 -8.420 -3.619 223.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1724.400S 2017-12-15T02:18:13.000+01:00 -88.13941 -18.81039 -14.01818 -9.98432 -9.95834 -9.95419 -9.93913 -9.93077 -9.92916 -9.92680 -9.92443 -9.92355 -9.88638 -9.87881 -9.87791 -7.73976 -5.76379 -5.75769 -5.74828 -0.98949 -0.83615 -0.80746 -0.75645 -0.74770 -0.70633 -0.67363 -0.65066 -0.61592 -0.61242 -0.57166 -0.56302 -0.50912 -0.50124 -0.46529 -0.45290 -0.41499 -0.41049 -0.40511 -0.39494 -0.39026 -0.38172 -0.37160 -0.36672 -0.35826 -0.33900 -0.33516 -0.33200 -0.33129 -0.32715 -0.31990 -0.31101 -0.30059 -0.29597 -0.29088 -0.28327 -0.27788 -0.23695 -0.23288 -0.21460 -0.05971 -0.05343 -0.05066 -0.00775 0.00109 0.01314 0.03431 0.08027 0.08407 0.08803 0.09282 0.11111 0.11897 0.12452 0.12944 0.13014 0.14562 0.15434 0.15620 0.15957 0.16273 0.16422 0.17445 0.17734 0.19865 0.20901 0.21196 0.22045 0.22785 0.23011 0.23344 0.24332 0.25494 0.25838 0.27343 0.27814 0.29137 0.29293 0.29803 0.30144 0.30818 0.32447 0.34317 0.34681 0.35292 0.36956 0.37645 0.38074 0.38873 0.39234 0.40158 0.40390 0.40920 0.41488 0.44050 0.44171 0.45193 0.46244 0.47797 0.48767 0.49782 0.49944 0.51962 0.52658 0.53907 0.55266 0.57641 0.58180 0.61095 0.61665 0.61888 0.63678 0.66302 0.67702 0.70422 0.71932 0.75043 0.77933 0.78568 0.81195 0.82285 0.84789 0.88749 0.89590 0.94722 0.96497 0.96739 0.98600 1.00520 1.03797 1.05144 1.06837 1.08098 1.09240 1.09312 1.13294 1.13932 1.15346 1.16968 1.17500 1.19438 1.24254 1.26079 1.26451 1.29634 1.29830 1.33535 1.38766 1.48527 1.72690 5.10626 5.13493 5.16624 7.42483 22.29652 22.43618 22.52297 22.57025 22.60256 22.61338 22.63906 22.64610 22.68125 22.69357 22.70984 22.79285 31.47322 41.51487 191.67736 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.306311 -0.436179 0.010414 0.165154 0.366963 -0.749454 -0.722921 -0.723759 -0.009438 -0.320777 0.344431 -0.293028 -0.395510 -0.874254 -0.346002 0.216322 0.223760 0.220783 0.215557 0.206230 0.260554 0.206786 0.211808 0.260967 0.282192 0.264271 0.258433 0.239426 0.236886 0.374074 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O N C C C C C C C C C C C C 0.306311 -0.062105 0.010414 0.165154 0.366963 -0.088589 -0.040580 -0.044198 -0.009438 -0.038585 0.344431 -0.293028 -0.131239 -0.139509 -0.346002 0.00000 1.63064112e+00 1.39468539e+00 -7.52972663e-01 1.94803384e+02 7.94620743e+00 1.59510018e+02 -5.13448749e+00 -1.55472968e+00 1.15544251e+02 -8.9105 -6.1026 -4.9667 -0.0032 -0.0030 -0.0026 15.7747 49.5746 77.8883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5288 49.5512 77.8786 87.6876 152.6056 159.3866 174.9959 199.7840 207.5570 217.9855 248.2372 275.0751 288.8778 313.8981 321.0934 329.7971 333.4004 342.0020 353.3073 374.9921 398.8340 399.9085 452.2028 499.0079 519.9768 552.6476 576.6123 590.0993 623.9718 688.5375 749.2560 782.0431 846.8504 882.0134 899.9640 904.5814 923.1383 932.4421 949.4045 996.3834 1021.7340 1029.9071 1043.6759 1111.4670 1144.0627 1172.3329 1203.9618 1216.7462 1246.8462 1266.2207 1283.8174 1371.9784 1374.3633 1385.2499 1397.7962 1401.3258 1412.2917 1428.2368 1456.7268 1470.8395 1476.2619 1478.7806 1480.4213 1487.9599 1489.1248 1505.0628 1581.6729 1601.7616 2100.4602 2953.3034 2972.0416 2977.9094 2982.0808 3022.1047 3064.7965 3067.8068 3070.2130 3076.5613 3092.7673 3106.9241 3110.8336 3153.2624 3182.5292 3569.7716 8.8511 4.1564 4.6999 3.6507 4.7812 2.0607 1.7281 1.5880 1.4084 3.0492 1.1015 2.9679 3.1918 1.0648 1.1943 3.4177 7.1562 3.7583 3.5324 11.1327 2.9100 2.7127 9.0845 4.1852 2.9832 3.8788 3.7403 5.6716 8.5280 6.5288 4.9573 4.1180 4.9983 1.3503 2.9402 1.4696 1.6653 1.6753 1.2125 1.5414 1.4039 1.3809 1.5030 2.0419 1.8192 2.9541 2.9299 2.6653 2.0109 1.6918 2.6108 1.1912 1.2407 3.2834 1.5018 1.3590 3.1436 2.0708 1.0487 1.0567 1.0482 1.0583 1.0458 1.2481 1.0524 1.0610 5.8966 7.3869 12.7515 1.0407 1.0356 1.0363 1.0371 1.0982 1.1004 1.0995 1.1000 1.0983 1.0939 1.0986 1.0979 1.0932 1.0910 1.0652 0.0013 0.0060 0.0168 0.0165 0.0656 0.0308 0.0312 0.0373 0.0357 0.0854 0.0400 0.1323 0.1569 0.0618 0.0725 0.2190 0.4687 0.2590 0.2598 0.9224 0.2727 0.2556 1.0945 0.6140 0.4752 0.6980 0.7327 1.1636 1.9563 1.8236 1.6397 1.4839 2.1120 0.6189 1.4030 0.7085 0.8361 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